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KEYORGANICS-ZINC01393371

 MMsINC code: MMs02101342
Type: Tautomer
Formula: C16H10N6
SMILES:   n12ncc(c1N=CC=C2c1ccc(-n2ccnc2)cc1)C#N
InChI:   InChI=1/C16H10N6/c17-9-13-10-20-22-15(5-6-19-16(13)22)12-1-3-14(4-2-12)21-8-7-18-11-21/h1-8,10-11H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.298 g/mol  logS: -3.34416  SlogP: 2.36287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558597  Sterimol/B1: 2.38521  Sterimol/B2: 3.2552  Sterimol/B3: 3.87709
  Sterimol/B4: 5.883  Sterimol/L: 17.2618 
 
 Surface and Volume Properties
  Accessible surface: 514.819  Positive charged surface: 315.145  Negative charged surface: 199.674  Volume: 267.375
  Hydrophobic surface: 344.794  Hydrophilic surface: 170.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02101341
KEYORGANICS-ZINC01393371